3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one

C9H11NO — CID 104788021

IUPAC3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one
SMILESC#CCN(C)C1=CC(=O)CC1
InChIInChI=1S/C9H11NO/c1-3-6-10(2)8-4-5-9(11)7-8/h1,7H,4-6H2,2H3
InChIKeyXAOJVDZZYTYYLA-UHFFFAOYSA-N
MW149.19 g/mol
LogP0.80
Rot. Bonds2

About 3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one

3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one (PubChem CID 104788021) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one
PubChem CID104788021
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one
SMILESC#CCN(C)C1=CC(=O)CC1
InChIInChI=1S/C9H11NO/c1-3-6-10(2)8-4-5-9(11)7-8/h1,7H,4-6H2,2H3
InChIKeyXAOJVDZZYTYYLA-UHFFFAOYSA-N
XLogP0.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one?
The IUPAC name of 3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one (CID 104788021) is 3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one?
The canonical SMILES for 3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one is C#CCN(C)C1=CC(=O)CC1.
What is the InChIKey of 3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one?
The InChIKey is XAOJVDZZYTYYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-3-6-10(2)8-4-5-9(11)7-8/h1,7H,4-6H2,2H3.
What are the key properties of 3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one?
3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one has a molecular weight of 149.19 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one is sourced from PubChem (CID 104788021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).